2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

C20H14ClF3N4OS — CID 89451707

IUPAC2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESFC(F)(F)c1ccc(Cl)c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIInChI=1S/C20H14ClF3N4OS/c21-16-7-6-14(20(22,23)24)10-13(16)12-30-19-27-26-18(17-5-1-2-8-25-17)28(19)11-15-4-3-9-29-15/h1-10H,11-12H2
InChIKeyGLGSGWOMBYLIGK-UHFFFAOYSA-N
MW450.87 g/mol
LogP5.95
Rot. Bonds6

About 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 89451707) has the molecular formula C20H14ClF3N4OS and a molecular weight of 450.87 g/mol. Its IUPAC name is 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID89451707
Molecular FormulaC20H14ClF3N4OS
Molecular Weight450.87 g/mol
Exact Mass450.05
IUPAC Name2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESFC(F)(F)c1ccc(Cl)c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIInChI=1S/C20H14ClF3N4OS/c21-16-7-6-14(20(22,23)24)10-13(16)12-30-19-27-26-18(17-5-1-2-8-25-17)28(19)11-15-4-3-9-29-15/h1-10H,11-12H2
InChIKeyGLGSGWOMBYLIGK-UHFFFAOYSA-N
XLogP5.95
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.87
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

2-[5-[(3,4-Dichlorophenyl)methylthio]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 44601470
probe 1.1 [PMID: 24187130]
CID 46245518
1-(4-chlorophenyl)-2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 663010
2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418
3-{5-[(2,4-dichlorobenzyl)sulfanyl]-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl}pyridine
CID 662199
3-[(4-Fluorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 662653
3-[(2-Chlorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 663119
2-[5-[(4-Tert-butylphenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 2482316
4-[5-(benzylthio)-4-(2-furylmethyl)-4H-1,2,4-triazol-3-yl]-2,6-di(2,2,2-trifluoroethoxy)pyridine
CID 2746472
3-[4-(furan-2-ylmethyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 5389585
N-(2-Chloro-phenyl)-2-(4-furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 645011

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 89451707) is 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is FC(F)(F)c1ccc(Cl)c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1.
What is the InChIKey of 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is GLGSGWOMBYLIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4OS/c21-16-7-6-14(20(22,23)24)10-13(16)12-30-19-27-26-18(17-5-1-2-8-25-17)28(19)11-15-4-3-9-29-15/h1-10H,11-12H2.
What are the key properties of 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 450.87 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 89451707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).